SpnF is the first monofunctional Diels-Alder/[6+4]-ase that catalyzes a reaction leading to both Diels-Alder and [6+4] adducts through a single transition state. The environment-perturbed transition-state sampling method has been developed to calculate free energies, kinetic isotope effects, and quasi-classical reaction trajectories of enzyme-catalyzed reactions and the uncatalyzed reaction in ...

Here, we report the experimental observation of a dynamical quantum phase transition in a strongly interacting open photonic system. The system studied, comprising a Jaynes-Cummings dimer realized on a superconducting circuit platform, exhibits a dissipation-driven localization transition. Signatures of the transition in the homodyne signal and photon number reveal this transition to be from a ...

In the classical multi-armed bandit problem, at each stage, the player has to choose one from N given projects (arms) to generate a reward depending on the arm played and its current state. The state process of each arm is modeled by a Markov chain and the transition probability is priorly known. The goal of the player is to maximize the expected total reward. One variant of the problem, the so...

– We study the T = 0 normal to superconducting transition of Josephson arrays with on-site dissipation. A perturbative renormalization group solution is given. Like the previously studied case of bond dissipation (BD), this is a “floating” to coupled (FC) phase transition. Unlike the BD transition, at which only nearest-neighbor couplings become relevant, here all inter-grain couplings, out to ...

In this paper the thermodynamics of thin ferromagnetic lms are studied in the framework of the classical Heisenberg model with uniaxial anisotropy and long{range dipole interaction. The dependence of the order of the reorientation transition in these systems on the number of layers and on the distribution of anisotropies is investigated using both mean eld theory and Monte{Carlo simulations. Th...

We demonstrate the application of transition state theory to wave packet dynamics in metastable Schrödinger systems which are approached by means of a variational ansatz for the wavefunction and whose dynamics is described within the framework of a time-dependent variational principle. The application of classical transition state theory, which requires knowledge of a classical Hamilton functio...

We develop Wigner’s approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighborhood of a specific type of saddle point that governs the evolution from reactants to products in high dimensional systems. In the classical case this is...

Very recently, we proposed an automated method for finding transition states of chemical reactions using dynamics simulations; the method has been termed Transition State Search using Chemical Dynamics Simulations (TSSCDS) (E. Martínez-Núñez, J. Comput. Chem., 2015, 36, 222-234). In the present work, an improved automated search procedure is developed, which consists of iteratively running diff...